ChemSpider 2D Image | (3R,13S,17R,18S)-7,13,16,17-Tetrahydroxy-2,2-dimethyl-10-oxapentacyclo[14.2.1.0~3,12~.0~4,9~.0~13,18~]nonadeca-4,6,8,11-tetraen-14-one | C20H22O6

(3R,13S,17R,18S)-7,13,16,17-Tetrahydroxy-2,2-dimethyl-10-oxapentacyclo[14.2.1.03,12.04,9.013,18]nonadeca-4,6,8,11-tetraen-14-one

  • Molecular FormulaC20H22O6
  • Average mass358.385 Da
  • Monoisotopic mass358.141632 Da
  • ChemSpider ID95601907

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3R,13S,17R,18S)-7,13,16,17-Tetrahydroxy-2,2-dimethyl-10-oxapentacyclo[14.2.1.03,12.04,9.013,18]nonadeca-4,6,8,11-tetraen-14-on [German] [ACD/IUPAC Name]
(3R,13S,17R,18S)-7,13,16,17-Tetrahydroxy-2,2-dimethyl-10-oxapentacyclo[14.2.1.03,12.04,9.013,18]nonadeca-4,6,8,11-tetraen-14-one [ACD/IUPAC Name]
(3R,13S,17R,18S)-7,13,16,17-Tétrahydroxy-2,2-diméthyl-10-oxapentacyclo[14.2.1.03,12.04,9.013,18]nonadéca-4,6,8,11-tétraén-14-one [French] [ACD/IUPAC Name]
2,12-Methano-1H-benzo[b]naphtho[2,1-d]pyran-4(12H)-one, 2,3,4a,10b,11,12a-hexahydro-1,2,4a,8-tetrahydroxy-11,11-dimethyl-, (1R,4aS,10bR,12aS)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 584.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 211.7±23.6 °C
Index of Refraction: 1.711
Molar Refractivity: 91.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.36
ACD/KOC (pH 5.5): 222.58
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.24
ACD/KOC (pH 7.4): 220.65
Polar Surface Area: 107 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 82.6±5.0 dyne/cm
Molar Volume: 232.6±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement